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CHEMDIV-ZINC02457782

 MMsINC code: MMs00876443
Type: Ionized
Formula: C21H26ClN4O3+
SMILES:   Clc1ccc(N2C(O)(c3c(NC2=O)cccc3)C(=O)NCC[NH+](CC)CC)cc1
InChI:   InChI=1/C21H25ClN4O3/c1-3-25(4-2)14-13-23-19(27)21(29)17-7-5-6-8-18(17)24-20(28)26(21)16-11-9-15(22)10-12-16/h5-12,29H,3-4,13-14H2,1-2H3,(H,23,27)(H,24,28)/p+1/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.2345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.917 g/mol  logS: -4.55666  SlogP: 1.8896  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176097  Sterimol/B1: 3.07356  Sterimol/B2: 5.00584  Sterimol/B3: 6.57975
  Sterimol/B4: 9.07546  Sterimol/L: 13.8097 
 
 Surface and Volume Properties
  Accessible surface: 677.826  Positive charged surface: 403.995  Negative charged surface: 273.831  Volume: 397.875
  Hydrophobic surface: 518.7  Hydrophilic surface: 159.126
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00876442
CHEMDIV-ZINC02457782